› 4r3w

X-ray diffraction
1.91Å resolution

Crystal Structure Analysis of the 1,2,3-tricarboxylate benzoic acid bound to sp-ASADH-2'5'-ADP complex

Released:
DOI: 10.2210/pdb4r3w/pdb
PDB entry 4r3w coloured by chain, front view.
PDB entry 4r3w coloured by chain, side view.
PDB entry 4r3w coloured by chain, top view.
Source organism: Streptococcus pneumoniae SP23-BS72
Primary publication:
A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Pavlovsky AG, Thangavelu B, Bhansali P, Viola RE
Acta Crystallogr D Biol Crystallogr 70 3244-52 (2014)
PMID: 25478842

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-165133 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aspartate-semialdehyde dehydrogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 366 amino acids
Theoretical weight: 40.04 KDa
Source organism: Streptococcus pneumoniae SP23-BS72
Expression system: Escherichia coli BL21(DE3)
Structure domains:

Ligands and Environments

5 bound ligands:
Ligand NA 3 x NA
Ligand 3GQ 1 x 3GQ
Ligand EDO 7 x EDO
Ligand ACT 1 x ACT
Ligand A2P 2 x A2P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P21
Unit cell:
a: 59.964Å b: 98.444Å c: 64.263Å
α: 90° β: 102.43° γ: 90°
R-values:
R R work R free
0.188 0.186 0.229
Expression system: Escherichia coli BL21(DE3)

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Citations

2 citation in other articles

A Fragment Library Screening Approach to Identify Selective Inhibitors against an Essential Fungal Enzyme.
Dahal et al. (2018)
1 more